4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol

C16H18BrNO — CID 82978315

IUPAC4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol
SMILESCCc1ccc(N(C)Cc2cc(O)ccc2Br)cc1
InChIInChI=1S/C16H18BrNO/c1-3-12-4-6-14(7-5-12)18(2)11-13-10-15(19)8-9-16(13)17/h4-10,19H,3,11H2,1-2H3
InChIKeyGVBJFEKCLKADLQ-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.35
Rot. Bonds4

About 4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol

4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol (PubChem CID 82978315) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol
PubChem CID82978315
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol
SMILESCCc1ccc(N(C)Cc2cc(O)ccc2Br)cc1
InChIInChI=1S/C16H18BrNO/c1-3-12-4-6-14(7-5-12)18(2)11-13-10-15(19)8-9-16(13)17/h4-10,19H,3,11H2,1-2H3
InChIKeyGVBJFEKCLKADLQ-UHFFFAOYSA-N
XLogP4.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol?
The IUPAC name of 4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol (CID 82978315) is 4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol.
What is the SMILES notation for 4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol?
The canonical SMILES for 4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol is CCc1ccc(N(C)Cc2cc(O)ccc2Br)cc1.
What is the InChIKey of 4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol?
The InChIKey is GVBJFEKCLKADLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-3-12-4-6-14(7-5-12)18(2)11-13-10-15(19)8-9-16(13)17/h4-10,19H,3,11H2,1-2H3.
What are the key properties of 4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol?
4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol has a molecular weight of 320.23 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-ethyl-N-methylanilino)methyl]phenol is sourced from PubChem (CID 82978315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).